CID 159650149

C185H224B2Br2F4N23O22S — CID 159650149

IUPAC—
SMILESC.C.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@H]1CCc2c(ccc(-n3cc(Br)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCNCC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cccn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C(=O)C1CC1.O=C(O)C(F)(F)F.[2H]CF.[B]=NS.c1cn[nH]c1
InChIInChI=1S/C33H40N4O4.C33H38N4O4.C28H32N4O2.C23H22BrN3O2.C23H23N3O2.C20H20BrNO2.C16H28BNO4.C3H4N2.C2HF3O2.CH3F.3CH4.BHNS/c2*1-22-10-13-27-28(37(22)31(38)24-11-12-24)14-15-29(30(27)40-26-8-6-5-7-9-26)36-21-25(20-34-36)23-16-18-35(19-17-23)32(39)41-33(2,3)4;1-19-7-10-24-25(32(19)28(33)21-8-9-21)11-12-26(27(24)34-23-5-3-2-4-6-23)31-18-22(17-30-31)20-13-15-29-16-14-20;1-15-7-10-19-20(27(15)23(28)16-8-9-16)11-12-21(26-14-17(24)13-25-26)22(19)29-18-5-3-2-4-6-18;1-16-8-11-19-20(26(16)23(27)17-9-10-17)12-13-21(25-15-5-14-24-25)22(19)28-18-6-3-2-4-7-18;1-13-7-10-16-18(22(13)20(23)14-8-9-14)12-11-17(21)19(16)24-15-5-3-2-4-6-15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-5-3-1;3-2(4,5)1(6)7;1-2;;;;1-2-3/h5-9,14-15,20-24H,10-13,16-19H2,1-4H3;5-9,14-16,20-22,24H,10-13,17-19H2,1-4H3;2-6,11-12,17-21,29H,7-10,13-16H2,1H3;2-6,11-16H,7-10H2,1H3;2-7,12-17H,8-11H2,1H3;2-6,11-14H,7-10H2,1H3;8H,9-11H2,1-7H3;1-3H,(H,4,5);(H,6,7);1H3;3*1H4;3H/t2*22-;19-;15-;16-;13-;;;;;;;;/m000000......../s1/i;;;;;;;;;1D;;;;
InChIKeyUNXKALNMPCABLA-HJHNGFFJSA-N
MW3412.46 g/mol
LogP41.30
Rot. Bonds27

About CID 159650149

CID 159650149 (PubChem CID 159650149) has the molecular formula C185H224B2Br2F4N23O22S and a molecular weight of 3412.46 g/mol.

Molecular Properties

Compound NameCID 159650149
PubChem CID159650149
Molecular FormulaC185H224B2Br2F4N23O22S
Molecular Weight3412.46 g/mol
Exact Mass3408.54
IUPAC Name—
SMILESC.C.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@H]1CCc2c(ccc(-n3cc(Br)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCNCC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cccn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C(=O)C1CC1.O=C(O)C(F)(F)F.[2H]CF.[B]=NS.c1cn[nH]c1
InChIInChI=1S/C33H40N4O4.C33H38N4O4.C28H32N4O2.C23H22BrN3O2.C23H23N3O2.C20H20BrNO2.C16H28BNO4.C3H4N2.C2HF3O2.CH3F.3CH4.BHNS/c2*1-22-10-13-27-28(37(22)31(38)24-11-12-24)14-15-29(30(27)40-26-8-6-5-7-9-26)36-21-25(20-34-36)23-16-18-35(19-17-23)32(39)41-33(2,3)4;1-19-7-10-24-25(32(19)28(33)21-8-9-21)11-12-26(27(24)34-23-5-3-2-4-6-23)31-18-22(17-30-31)20-13-15-29-16-14-20;1-15-7-10-19-20(27(15)23(28)16-8-9-16)11-12-21(26-14-17(24)13-25-26)22(19)29-18-5-3-2-4-6-18;1-16-8-11-19-20(26(16)23(27)17-9-10-17)12-13-21(25-15-5-14-24-25)22(19)28-18-6-3-2-4-7-18;1-13-7-10-16-18(22(13)20(23)14-8-9-14)12-11-17(21)19(16)24-15-5-3-2-4-6-15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-5-3-1;3-2(4,5)1(6)7;1-2;;;;1-2-3/h5-9,14-15,20-24H,10-13,16-19H2,1-4H3;5-9,14-16,20-22,24H,10-13,17-19H2,1-4H3;2-6,11-12,17-21,29H,7-10,13-16H2,1H3;2-6,11-16H,7-10H2,1H3;2-7,12-17H,8-11H2,1H3;2-6,11-14H,7-10H2,1H3;8H,9-11H2,1-7H3;1-3H,(H,4,5);(H,6,7);1H3;3*1H4;3H/t2*22-;19-;15-;16-;13-;;;;;;;;/m000000......../s1/i;;;;;;;;;1D;;;;
InChIKeyUNXKALNMPCABLA-HJHNGFFJSA-N
XLogP41.30
TPSA463.79 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds27
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003412.46
LogP ≤ 541.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 157314110
CID 157314110
2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one
CID 160845967
1-[(2S)-5-(4-amino-2-fluorophenoxy)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-5-(2-fluoro-4-nitrophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;tert-butyl 4-[4-[(2S)-1-acetyl-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;1,2-difluoro-4-nitrobenzene;1-[(2S)-5-(2-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;2,2,2-trifluoroacetic acid
CID 157415908
dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole
CID 158262870
5-bromo-2-nitropyridine;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methane
CID 159638063
2-bromoaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanethiol
CID 159411259
2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate
CID 159247689
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 159371039
tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid
CID 157225469
tert-butyl 4-(6-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 5-bromonaphthalene-2-carboxylate
CID 159175036
dipotassium;tert-butyl 4-(2-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;3-iodo-2-methoxypyridine;methane;2-methoxy-3-piperidin-4-ylpyridine;oxido formate;hydrochloride
CID 158644865

Frequently Asked Questions

What is the IUPAC name of CID 159650149?
The IUPAC name of CID 159650149 (CID 159650149) is not available.
What is the SMILES notation for CID 159650149?
The canonical SMILES for CID 159650149 is C.C.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@H]1CCc2c(ccc(-n3cc(Br)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCNCC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cccn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C(=O)C1CC1.O=C(O)C(F)(F)F.[2H]CF.[B]=NS.c1cn[nH]c1.
What is the InChIKey of CID 159650149?
The InChIKey is UNXKALNMPCABLA-HJHNGFFJSA-N. The full InChI is InChI=1S/C33H40N4O4.C33H38N4O4.C28H32N4O2.C23H22BrN3O2.C23H23N3O2.C20H20BrNO2.C16H28BNO4.C3H4N2.C2HF3O2.CH3F.3CH4.BHNS/c2*1-22-10-13-27-28(37(22)31(38)24-11-12-24)14-15-29(30(27)40-26-8-6-5-7-9-26)36-21-25(20-34-36)23-16-18-35(19-17-23)32(39)41-33(2,3)4;1-19-7-10-24-25(32(19)28(33)21-8-9-21)11-12-26(27(24)34-23-5-3-2-4-6-23)31-18-22(17-30-31)20-13-15-29-16-14-20;1-15-7-10-19-20(27(15)23(28)16-8-9-16)11-12-21(26-14-17(24)13-25-26)22(19)29-18-5-3-2-4-6-18;1-16-8-11-19-20(26(16)23(27)17-9-10-17)12-13-21(25-15-5-14-24-25)22(19)28-18-6-3-2-4-7-18;1-13-7-10-16-18(22(13)20(23)14-8-9-14)12-11-17(21)19(16)24-15-5-3-2-4-6-15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-5-3-1;3-2(4,5)1(6)7;1-2;;;;1-2-3/h5-9,14-15,20-24H,10-13,16-19H2,1-4H3;5-9,14-16,20-22,24H,10-13,17-19H2,1-4H3;2-6,11-12,17-21,29H,7-10,13-16H2,1H3;2-6,11-16H,7-10H2,1H3;2-7,12-17H,8-11H2,1H3;2-6,11-14H,7-10H2,1H3;8H,9-11H2,1-7H3;1-3H,(H,4,5);(H,6,7);1H3;3*1H4;3H/t2*22-;19-;15-;16-;13-;;;;;;;;/m000000......../s1/i;;;;;;;;;1D;;;;.
What are the key properties of CID 159650149?
CID 159650149 has a molecular weight of 3412.46 g/mol, XLogP of 41.30, 27 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159650149 is sourced from PubChem (CID 159650149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).